GENERAL INFO

Title: /In₂O₃-rearrangment/In₂O₃-m-ZrO₂ In₂O₃-ZrO₂-20vac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60363
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: In16O132Zr64
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1768.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 13.625800133
b = 14.757200240810649
c = 27.086000443
α = 90.0
β = 90.0
γ = 63.77
Nuclei charge
Zr 12.00
O 6.00
In 13.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 13.625800133
b = 14.757200240810649
c = 27.086000443
α = 90.0
β = 90.0
γ = 63.77
Nuclei charge
Zr 12.00
O 6.00
In 13.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1884.26883699 eV
E0: -1884.26793997 eV
dE: 0.000002869056 eV
E-fermi: 3.3972 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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